14-(8-methoxyquinolin-2-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 626109
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C22H20N4O2/c1-13-6-9-19-24-17-11-23-20(27)10-15(22(17)26(19)12-13)16-8-7-14-4-3-5-18(28-2)21(14)25-16/h3-9,12,15H,10-11H2,1-2H3,(H,23,27)
• InChIKey: MHAWAOFSLRPZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(8-methoxyquinolin-2-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(8-methoxyquinolin-2-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(8-methoxyquinolin-2-yl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.998867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5532044
• LogD (pH = 7.4): 2.0619607
• Log P: 2.075411
• 摩尔折射率: 106.1452 cm^3
• 极化性: 41.621387 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.83
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2